| Title: | Mannich_R_initial_TS134_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490307 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_R_initial_TS134_0 | |||
| C | -3.632648 | 0.694691 | -0.284351 |
| H | -5.128282 | 0.604283 | 1.245354 |
| C | -4.219198 | 1.100040 | 0.892764 |
| C | -1.957867 | 2.491295 | -0.044754 |
| C | -2.468606 | 1.398716 | -0.719762 |
| C | 0.394762 | 2.491175 | -0.822719 |
| C | -0.763064 | 3.203962 | -0.576850 |
| C | 1.657687 | 4.493398 | -1.239799 |
| C | 1.633947 | 3.125217 | -1.121124 |
| H | 2.602419 | 5.000728 | -1.458323 |
| O | 0.404040 | 1.143250 | -0.685197 |
| O | -1.828771 | 0.958376 | -1.843521 |
| P | -0.437480 | 0.094351 | -1.665064 |
| O | 0.186747 | -0.100146 | -2.989899 |
| O | -0.649088 | -1.056722 | -0.686361 |
| H | 0.989010 | -0.938820 | 0.258100 |
| H | 0.696589 | 2.782764 | 4.725284 |
| C | 0.917862 | 2.045895 | 3.948268 |
| C | 1.453244 | 0.149691 | 1.958917 |
| C | -0.125464 | 1.367371 | 3.328129 |
| C | 2.235607 | 1.800475 | 3.561183 |
| C | 2.491525 | 0.865988 | 2.562383 |
| C | 0.116175 | 0.423868 | 2.323643 |
| H | -1.167001 | 1.556162 | 3.600180 |
| H | 3.063550 | 2.346194 | 4.021099 |
| H | 3.518537 | 0.697966 | 2.227030 |
| N | 1.722647 | -0.813999 | 0.963686 |
| C | 2.779588 | -1.640558 | 0.920669 |
| H | 3.574618 | -1.400308 | 1.631660 |
| C | 3.253279 | -2.164776 | -0.378284 |
| C | 4.259103 | -3.107921 | -2.817244 |
| C | 4.614409 | -2.471920 | -0.517794 |
| C | 2.404551 | -2.322386 | -1.481071 |
| C | 2.907065 | -2.788751 | -2.692391 |
| C | 5.114895 | -2.944625 | -1.727187 |
| H | 5.298661 | -2.310900 | 0.320273 |
| H | 1.345707 | -2.063466 | -1.425767 |
| H | 2.231414 | -2.877031 | -3.546990 |
| H | 6.182576 | -3.153981 | -1.827184 |
| H | 4.654531 | -3.463720 | -3.772614 |
| O | -0.948867 | -0.214100 | 1.812819 |
| H | -0.831063 | -0.571996 | 0.888607 |
| C | 2.871383 | 2.307389 | -1.230649 |
| C | 2.411136 | -3.407550 | 2.071219 |
| C | 1.146481 | -3.580918 | 1.496289 |
| O | 0.109259 | -2.915010 | 1.897576 |
| Si | -1.169750 | -3.210317 | 3.039309 |
| C | -1.014912 | -5.041448 | 3.416571 |
| C | -2.747415 | -2.781338 | 2.155003 |
| C | -0.891011 | -2.191657 | 4.574642 |
| O | 1.027482 | -4.306148 | 0.408912 |
| C | -0.188639 | -4.269694 | -0.344302 |
| H | -1.783469 | -5.347962 | 4.149061 |
| H | -0.028056 | -5.276947 | 3.854675 |
| H | -1.146458 | -5.667154 | 2.516213 |
| H | -2.803079 | -3.263460 | 1.164529 |
| H | -2.793038 | -1.689530 | 2.008768 |
| H | -3.623365 | -3.101972 | 2.747837 |
| H | -1.792316 | -2.253863 | 5.212336 |
| H | -0.724386 | -1.129738 | 4.329906 |
| H | -0.034786 | -2.555301 | 5.166835 |
| H | -0.968569 | -4.849896 | 0.176271 |
| H | 0.052556 | -4.754143 | -1.299302 |
| H | -0.520438 | -3.230867 | -0.509493 |
| C | -4.192698 | -0.441236 | -1.063446 |
| C | -4.751565 | -1.540735 | -0.393115 |
| C | -5.298956 | -2.612046 | -1.087996 |
| C | -5.291979 | -2.578577 | -2.477843 |
| C | -4.762044 | -1.500009 | -3.178275 |
| C | -4.214806 | -0.437757 | -2.468250 |
| H | -4.739538 | -1.572513 | 0.697650 |
| H | -5.722587 | -3.472797 | -0.569382 |
| N | -5.857740 | -3.714185 | -3.222845 |
| H | -4.780727 | -1.502025 | -4.268700 |
| H | -3.793144 | 0.404674 | -3.016529 |
| C | 3.005589 | 1.322451 | -2.219814 |
| C | 4.183980 | 0.592910 | -2.328854 |
| C | 5.203599 | 0.821912 | -1.410961 |
| C | 5.086750 | 1.766431 | -0.396815 |
| C | 3.919973 | 2.520748 | -0.325566 |
| H | 2.175797 | 1.109101 | -2.899691 |
| H | 4.308611 | -0.167124 | -3.101512 |
| N | 6.434617 | 0.032403 | -1.502064 |
| H | 5.902998 | 1.905421 | 0.313826 |
| H | 3.806052 | 3.273483 | 0.459214 |
| O | -6.275229 | -4.654219 | -2.580055 |
| O | -5.871049 | -3.642948 | -4.431960 |
| O | 6.721305 | -0.444955 | -2.577859 |
| O | 7.089352 | -0.105531 | -0.487786 |
| C | -3.683189 | 2.151819 | 1.677669 |
| C | -2.540127 | 2.861041 | 1.213866 |
| C | -4.261021 | 2.496077 | 2.930551 |
| C | -3.718987 | 3.490041 | 3.707931 |
| H | -5.145143 | 1.946930 | 3.268946 |
| H | -4.168920 | 3.744537 | 4.671645 |
| C | -1.992445 | 3.873079 | 2.050675 |
| H | -1.088186 | 4.396326 | 1.736912 |
| C | -2.566595 | 4.179485 | 3.261127 |
| H | -2.121325 | 4.956329 | 3.889148 |
| C | -0.757858 | 4.619483 | -0.808340 |
| C | 0.470725 | 5.266009 | -1.128889 |
| C | -1.939769 | 5.409137 | -0.749432 |
| C | -1.896829 | 6.765154 | -0.969310 |
| H | -2.894834 | 4.923415 | -0.537192 |
| H | -2.819841 | 7.350300 | -0.927170 |
| C | 0.485154 | 6.671813 | -1.340094 |
| C | -0.670281 | 7.409533 | -1.258668 |
| H | 1.436831 | 7.155994 | -1.579917 |
| H | -0.648361 | 8.489578 | -1.428456 |
| C | 3.491302 | -4.404684 | 1.731160 |
| H | 3.405271 | -5.295659 | 2.382140 |
| H | 3.439224 | -4.737245 | 0.684759 |
| H | 4.489756 | -3.969990 | 1.907001 |
| C | 2.468103 | -2.830257 | 3.468439 |
| H | 3.492625 | -2.489458 | 3.697583 |
| H | 1.792815 | -1.970458 | 3.595951 |
| H | 2.207314 | -3.592095 | 4.228304 |
| Charge: | 0 |
| Multiplicity: | 1 |